2-(aminomethyl)-3-(difluoromethyl)pyridine-4-carboxamide
- Iupac Name：benzyl (2,5-dioxopyrrolidin-1-yl) carbonate
- CAS No.: 13139-17-8
- Molecular Weight：249.21944
- Modify Date.: 2022-02-11 09:37
1. Names and Identifiers
- 1.1 Name
- 2-(aminomethyl)-3-(difluoromethyl)pyridine-4-carboxamide
- 1.2 Synonyms
AK255795 AKOS027286868
- 1.3 CAS No.
- 13139-17-8
- 1.4 CID
- 83172
- 1.5 Molecular Formula
- C11H5Cl2F3N2 (isomer)
- 1.6 Inchi
- InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
- 1.7 InChkey
- MJSHDCCLFGOEIK-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1CC(=O)N(C1=O)OC(=O)OCC2=CC=CC=C2
- 1.9 Isomers Smiles
- C1CC(=O)N(C1=O)OC(=O)OCC2=CC=CC=C2
2. Properties
- 3.1 Melting point
- 80-82℃
- 3.1 Refractive index
- 1.583
- 3.1 Vapour pressure
- 1.23E-05mmHg at 25°C
- 3.1 Precise Quality
- 249.06400
- 3.1 PSA
- 72.91000
- 3.1 logP
- 1.34170
3. Safety and Handling
- 4.1 Risk Statements
- R43
- 4.1 Safety Statements
- S24/25
- 4.1 Packing Group
- I; II; III
- 4.1 RIDADR
- HAZARD
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 249.21944g/mol
- Molecular Formula: C11H5Cl2F3N2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.1
- Exact Mass: 249.06372245
- Monoisotopic Mass: 249.06372245
- Complexity: 332
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 72.9
- Heavy Atom Count: 18
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAEAAAADAChmAIwCIIQBACIAiFSGAACAAAgAAAoiAEACIgYJjKAsRiEMAAkxCGMqAeFwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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7. Realated Product Infomation
skype
1YR
